| commit | author | age | ||
| 7f6076 | 1 | /* vim: set ts=4 sts=4 sw=4 noet : */ |
| d7639a | 2 | #include<stdlib.h> |
| SP | 3 | #include<stdio.h> |
| aec47d | 4 | #include<math.h> |
| SP | 5 | //#include "io.h" |
| 6 | #include "general.h" | |
| 7 | #include "timestep.h" | |
| 8 | #include "vertexmove.h" | |
| 30ee9c | 9 | #include "bondflip.h" |
| d7a113 | 10 | #include "frame.h" |
| SP | 11 | #include "io.h" |
| 37d14a | 12 | #include "stats.h" |
| dc77e8 | 13 | #include "sh.h" |
| 459ff9 | 14 | #include "shcomplex.h" |
| dc77e8 | 15 | #include "vesicle.h" |
| 5a3862 | 16 | #include<gsl/gsl_complex.h> |
| M | 17 | #include<gsl/gsl_complex_math.h> |
| 267db5 | 18 | #include<string.h> |
| fedf2b | 19 | |
| 626811 | 20 | ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){ |
| 5a3862 | 21 | ts_uint i, j,k,l,m; |
| cfab63 | 22 | ts_double r0,kc1=0,kc2=0,kc3=0,kc4=0; |
| c0ae90 | 23 | ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt; |
| 37d14a | 24 | ts_ulong epochtime; |
| 5a3862 | 25 | FILE *fd1,*fd2=NULL; |
| 267db5 | 26 | char filename[10000]; |
| SP | 27 | strcpy(filename,command_line_args.path); |
| 28 | strcat(filename,"statistics.csv"); | |
| 29 | FILE *fd=fopen(filename,"w"); | |
| 37d14a | 30 | if(fd==NULL){ |
| SP | 31 | fatal("Cannot open statistics.csv file for writing",1); |
| 32 | } | |
| 1665aa | 33 | fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n"); |
| 5a3862 | 34 | |
| M | 35 | if(vesicle->sphHarmonics!=NULL){ |
| 267db5 | 36 | strcpy(filename,command_line_args.path); |
| SP | 37 | strcat(filename,"ulm2.csv"); |
| 38 | fd2=fopen(filename,"w"); | |
| 5a3862 | 39 | if(fd2==NULL){ |
| M | 40 | fatal("Cannot open ulm2.csv file for writing",1); |
| 41 | } | |
| 42 | fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n"); | |
| 43 | ||
| 44 | } | |
| 45 | ||
| c60a49 | 46 | /* RANDOM SEED SET BY CURRENT TIME */ |
| M | 47 | epochtime=get_epoch(); |
| 48 | srand48(epochtime); | |
| 5a3862 | 49 | |
| d7a113 | 50 | centermass(vesicle); |
| SP | 51 | cell_occupation(vesicle); |
| fe5069 | 52 | vesicle_volume(vesicle); //needed for constant volume at this moment |
| c0ae90 | 53 | vesicle_area(vesicle); //needed for constant area at this moment |
| 1121fa | 54 | V0=vesicle->volume; |
| c0ae90 | 55 | A0=vesicle->area; |
| a54977 | 56 | epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0); |
| c0ae90 | 57 | epsarea=A0/(ts_double)vesicle->tlist->n; |
| a54977 | 58 | // fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0); |
| 626811 | 59 | if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps); |
| SP | 60 | for(i=start_iteration;i<inititer+iterations;i++){ |
| 37d14a | 61 | vmsr=0.0; |
| SP | 62 | bfsr=0.0; |
| 3de289 | 63 | /* vesicle_volume(vesicle); |
| SP | 64 | fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */ |
| d7a113 | 65 | for(j=0;j<mcsweeps;j++){ |
| 37d14a | 66 | single_timestep(vesicle, &vmsrt, &bfsrt); |
| SP | 67 | vmsr+=vmsrt; |
| 68 | bfsr+=bfsrt; | |
| d7a113 | 69 | } |
| 3de289 | 70 | /* |
| SP | 71 | vesicle_volume(vesicle); |
| 72 | fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */ | |
| 37d14a | 73 | vmsr/=(ts_double)mcsweeps; |
| SP | 74 | bfsr/=(ts_double)mcsweeps; |
| d7a113 | 75 | centermass(vesicle); |
| SP | 76 | cell_occupation(vesicle); |
| f8e6ba | 77 | ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps); |
| 1ab449 | 78 | dump_state(vesicle,i); |
| 58230a | 79 | if(i>=inititer){ |
| d7a113 | 80 | write_vertex_xml_file(vesicle,i-inititer); |
| 267db5 | 81 | write_master_xml_file(command_line_args.output_fullfilename); |
| 37d14a | 82 | epochtime=get_epoch(); |
| SP | 83 | gyration_eigen(vesicle, &l1, &l2, &l3); |
| c0ae90 | 84 | vesicle_volume(vesicle); //calculates just volume. |
| SP | 85 | vesicle_area(vesicle); //calculates area. |
| dc77e8 | 86 | r0=getR0(vesicle); |
| 632960 | 87 | if(vesicle->sphHarmonics!=NULL){ |
| SP | 88 | preparationSh(vesicle,r0); |
| 459ff9 | 89 | //calculateYlmi(vesicle); |
| SP | 90 | calculateUlmComplex(vesicle); |
| 91 | storeUlmComplex2(vesicle); | |
| 632960 | 92 | saveAvgUlm2(vesicle); |
| 22cdfd | 93 | kc1=calculateKc(vesicle, 2,9); |
| SP | 94 | kc2=calculateKc(vesicle, 6,9); |
| 95 | kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l); | |
| 1665aa | 96 | kc4=calculateKc(vesicle, 3,6); |
| 267db5 | 97 | strcpy(filename,command_line_args.path); |
| SP | 98 | strcat(filename,"state.dat"); |
| 99 | fd1=fopen(filename,"w"); | |
| 5bb6bb | 100 | fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle)); |
| M | 101 | for(k=0;k<vesicle->vlist->n;k++){ |
| 102 | fprintf(fd1,"%e %e %e %e %e\n", | |
| 103 | vesicle->vlist->vtx[k]->x, | |
| 104 | vesicle->vlist->vtx[k]->y, | |
| 105 | vesicle->vlist->vtx[k]->z, | |
| 106 | vesicle->vlist->vtx[k]->solAngle, | |
| 107 | vesicle->vlist->vtx[k]->relR | |
| 108 | ); | |
| 109 | } | |
| 110 | fclose(fd1); | |
| 5a3862 | 111 | |
| M | 112 | fprintf(fd2,"%u ", i); |
| 113 | for(l=0;l<vesicle->sphHarmonics->l;l++){ | |
| 114 | for(m=l;m<2*l+1;m++){ | |
| 115 | fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) ); | |
| 116 | } | |
| 117 | } | |
| 118 | fprintf(fd2,"\n"); | |
| 119 | ||
| 120 | fflush(fd2); | |
| 121 | ||
| 632960 | 122 | } |
| dc77e8 | 123 | |
| c0ae90 | 124 | fprintf(fd, "%lu %u %e %e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,vesicle->volume, vesicle->area,l1,l2,l3,kc1, kc2, kc3,kc4); |
| 5a3862 | 125 | |
| 632960 | 126 | fflush(fd); |
| 144784 | 127 | // sprintf(filename,"timestep-%05d.pov",i-inititer); |
| fe24d2 | 128 | // write_pov_file(vesicle,filename); |
| d7a113 | 129 | } |
| SP | 130 | } |
| 37d14a | 131 | fclose(fd); |
| 5a3862 | 132 | if(fd2!=NULL) fclose(fd2); |
| d7a113 | 133 | return TS_SUCCESS; |
| SP | 134 | } |
| d7639a | 135 | |
| 37d14a | 136 | ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){ |
| 3de289 | 137 | // vesicle_volume(vesicle); |
| SP | 138 | // fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); |
| d7639a | 139 | ts_bool retval; |
| SP | 140 | ts_double rnvec[3]; |
| fe5069 | 141 | ts_uint i,j, b; |
| 37d14a | 142 | ts_uint vmsrcnt=0; |
| aec47d | 143 | for(i=0;i<vesicle->vlist->n;i++){ |
| d7639a | 144 | rnvec[0]=drand48(); |
| SP | 145 | rnvec[1]=drand48(); |
| 146 | rnvec[2]=drand48(); | |
| aec47d | 147 | retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec); |
| 37d14a | 148 | if(retval==TS_SUCCESS) vmsrcnt++; |
| d7639a | 149 | } |
| SP | 150 | |
| 37d14a | 151 | ts_int bfsrcnt=0; |
| fedf2b | 152 | for(i=0;i<3*vesicle->vlist->n;i++){ |
| fe5069 | 153 | b=rand() % vesicle->blist->n; |
| d7639a | 154 | //find a bond and return a pointer to a bond... |
| SP | 155 | //call single_bondflip_timestep... |
| fe5069 | 156 | retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec); |
| 3de289 | 157 | // b++; retval=TS_FAIL; |
| 37d14a | 158 | if(retval==TS_SUCCESS) bfsrcnt++; |
| fedf2b | 159 | } |
| M | 160 | |
| 161 | for(i=0;i<vesicle->poly_list->n;i++){ | |
| 58230a | 162 | for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){ |
| M | 163 | rnvec[0]=drand48(); |
| 164 | rnvec[1]=drand48(); | |
| 165 | rnvec[2]=drand48(); | |
| 166 | retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec); | |
| 167 | } | |
| fedf2b | 168 | } |
| M | 169 | |
| 58230a | 170 | |
| M | 171 | for(i=0;i<vesicle->filament_list->n;i++){ |
| 172 | for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){ | |
| 173 | rnvec[0]=drand48(); | |
| 174 | rnvec[1]=drand48(); | |
| 175 | rnvec[2]=drand48(); | |
| 176 | retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec); | |
| 177 | } | |
| fedf2b | 178 | } |
| M | 179 | |
| 58230a | 180 | |
| fedf2b | 181 | // printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0); |
| 37d14a | 182 | *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n; |
| SP | 183 | *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0; |
| 3de289 | 184 | // vesicle_volume(vesicle); |
| SP | 185 | // fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); |
| d7639a | 186 | return TS_SUCCESS; |
| SP | 187 | } |
| 188 | ||
| 189 | ||
| 190 | ||
